Gaussian 09 GINC-KIMIK2080 CBGUSER 000295185 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16440.inp" -scrdir="/scratch/" chk=000295185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 14 15 13 6 13 20 11 13 27 7 8 9 10 12 21 14 22 23 24 25 15 16 14 26 17 18 28 19 29 19 30 31 1.7253 1.7271 1.2162 1.4335 1.4174 1.0208 1.4263 1.4241 1.0232 1.4239 1.4052 1.3989 1.4949 1.3954 1.0983 1.3964 1.0909 1.1009 1.0994 1.0994 1.414 1.4082 1.3937 1.0907 1.3954 1.3943 1.0978 1.3961 1.0914 1.3995 1.0913 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 13 11 11 13 4 4 7 6 6 9 6 6 12 7 7 14 7 7 7 23 23 24 5 5 15 8 8 14 3 3 4 1 1 9 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 27 27 7 8 8 9 10 10 12 21 21 14 22 22 23 24 25 24 25 25 15 16 16 14 26 26 4 5 5 9 12 12 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 124.8855 115.7858 119.3287 124.4931 116.4437 119.0631 118.0835 121.7025 120.214 118.789 122.1187 119.0922 120.3955 120.5232 119.0813 119.8732 120.2138 119.9129 112.0506 111.7948 111.7985 106.0267 106.0249 108.8068 119.0004 122.7853 118.2143 118.919 120.2485 120.8325 124.0865 123.5409 112.3726 118.9261 119.2647 121.8093 120.7402 117.8434 121.4165 120.1817 120.1552 119.6632 119.572 119.9243 120.5037 120.9237 119.255 119.8213 119.6919 120.0312 120.2769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 20 20 6 6 20 20 13 13 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 7 7 22 22 5 5 16 16 5 5 15 15 8 8 26 26 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 14 22 14 22 23 24 25 23 24 25 14 26 14 26 1 12 1 12 2 17 2 17 18 28 18 28 1 9 1 9 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -179.9988 -0.0018 0.0007 179.9978 0.0051 -179.9957 -179.9944 0.0048 -179.9881 0.0068 0.0076 -179.9975 0.0032 -179.9959 -179.9924 0.0085 179.9995 0.0012 0.0024 -179.9959 -179.9998 -0.0021 -0.0028 179.9948 -0.0003 -179.9976 179.9981 0.0008 179.9634 -61.1699 61.0965 -0.0349 118.8317 -118.9018 0.001 179.9959 -179.9967 -0.0018 -179.9934 -0.0015 0.0039 179.9958 0.0021 179.9939 -179.9931 -0.0014 -179.9943 0.0001 0.0007 179.9952 179.993 0.0012 -0.0019 -179.9937 179.9922 -0.0027 0.0002 -179.9946 0.001 179.9952 -179.9934 0.0007 0.0015 -179.9953 179.9964 -0.0005 -0.0022 179.9947 -179.9963 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8798 LenP2D= 27821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.01248 0.01344 0.01357 0.01359 0.01374 0.01418 0.01461 0.01493 0.01719 0.01761 0.01896 0.01964 0.02027 0.02071 0.02081 0.02100 0.02106 0.02116 0.02119 0.02129 0.02138 0.02145 0.02150 0.02152 0.02161 0.07013 0.07263 0.11849 0.15461 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16035 0.16107 0.16941 0.21999 0.22394 0.22648 0.22831 0.23134 0.23938 0.24260 0.24694 0.24994 0.25000 0.25017 0.25713 0.27885 0.31637 0.33010 0.33589 0.33743 0.33745 0.33820 0.33919 0.34622 0.34666 0.34711 0.34738 0.35034 0.37036 0.38094 0.40127 0.41170 0.41289 0.41491 0.41945 0.43027 0.43799 0.43961 0.44168 0.44200 0.45313 0.45962 0.46185 0.46283 0.46872 0.50729 0.54754 0.60632 0.89556 RFO step: Lambda=-3.68656494D-06. 1 2 0.00138008 0.00000100 0.00000051 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.45277 3.48664 2.39061 2.68975 2.65429 1.92999 2.67081 2.66009 1.93759 2.70709 2.68253 2.67078 2.87268 2.66522 2.06144 2.65858 2.06779 2.08197 2.09585 2.09585 2.68914 2.69056 2.65433 2.06628 2.64867 2.66375 2.06199 2.67241 2.06656 2.67024 2.06936 2.06784 2.23008 2.00378 2.04932 2.22504 1.98477 2.07338 2.04455 2.14014 2.09849 2.07234 2.11799 2.09285 2.09845 2.08178 2.10296 2.09696 2.08986 2.09636 1.93263 1.95751 1.95752 1.86327 1.86325 1.88458 2.06932 2.16939 2.04448 2.07922 2.09724 2.10673 2.17068 2.16486 1.94765 2.07648 2.08580 2.12091 2.07006 2.06497 2.14816 2.09890 2.06209 2.12219 2.07437 2.09434 2.11448 2.11700 2.07376 2.09242 2.08347 2.08952 2.11020 3.14158 -0.00001 -0.00002 3.14158 0.00001 -3.14154 -3.14158 0.00006 -3.14159 0.00000 -0.00002 3.14157 0.00003 3.14158 -3.14155 0.00000 -3.14158 0.00000 0.00000 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00002 3.14149 -1.06225 1.06206 -0.00011 2.07933 -2.07955 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 0.00009 -0.00034 0.00021 0.00035 -0.00005 -0.00033 0.00002 -0.00002 -0.00002 0.00015 0.00003 0.00002 0.00007 -0.00010 0.00017 0.00006 0.00006 0.00007 0.00007 0.00018 -0.00014 0.00021 0.00005 0.00019 0.00008 0.00005 0.00008 0.00004 0.00019 0.00003 0.00003 0.00051 -0.00031 -0.00020 -0.00050 0.00027 0.00023 -0.00039 0.00042 -0.00003 0.00005 -0.00005 0.00001 -0.00001 0.00006 -0.00005 0.00009 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00032 -0.00047 0.00015 0.00008 -0.00004 -0.00004 0.00053 -0.00045 -0.00008 0.00009 0.00009 -0.00018 0.00018 -0.00002 -0.00016 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00084 0.00021 -0.00020 0.00012 0.00004 -0.00014 -0.00034 0.00002 0.00003 0.00018 -0.00022 0.00017 -0.00006 -0.00013 0.00015 0.00019 0.00003 0.00009 0.00009 0.00043 -0.00034 0.00013 0.00015 0.00014 0.00008 0.00006 -0.00017 0.00018 0.00014 0.00002 0.00000 0.00084 -0.00032 -0.00053 -0.00051 0.00069 -0.00018 -0.00052 0.00085 -0.00032 0.00016 -0.00019 0.00003 0.00004 0.00026 -0.00029 0.00037 -0.00027 -0.00009 -0.00029 -0.00002 -0.00002 0.00026 0.00025 -0.00015 0.00043 -0.00098 0.00055 0.00040 -0.00031 -0.00009 0.00064 -0.00048 -0.00015 0.00028 0.00036 -0.00064 0.00043 0.00046 -0.00090 0.00002 -0.00013 0.00011 0.00054 -0.00048 -0.00006 -0.00023 0.00000 0.00023 0.00002 -0.00017 0.00015 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00014 -0.00003 0.00008 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 0.00043 -0.00061 0.00038 0.00048 -0.00014 -0.00025 0.00070 -0.00010 0.00000 -0.00004 0.00024 -0.00013 0.00015 0.00000 0.00020 -0.00004 0.00009 0.00007 0.00007 -0.00020 0.00011 0.00028 -0.00003 0.00026 0.00008 -0.00002 0.00026 -0.00007 0.00019 0.00004 0.00007 0.00017 -0.00046 0.00030 -0.00047 -0.00011 0.00058 -0.00015 -0.00013 0.00028 -0.00016 0.00021 -0.00005 -0.00008 0.00004 0.00004 0.00001 0.00003 -0.00004 0.00023 0.00012 0.00011 -0.00030 -0.00030 0.00009 -0.00010 0.00014 -0.00005 -0.00004 0.00012 -0.00007 0.00033 -0.00034 0.00000 0.00006 -0.00007 0.00001 0.00002 -0.00030 0.00028 -0.00007 0.00036 -0.00028 -0.00023 0.00026 -0.00004 0.00014 0.00000 -0.00014 -0.00007 0.00026 -0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00019 0.00005 -0.00010 0.00019 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00040 -0.00039 0.00019 0.00061 -0.00010 -0.00038 0.00036 -0.00009 0.00003 0.00013 0.00002 0.00004 0.00009 -0.00013 0.00035 0.00015 0.00013 0.00017 0.00017 0.00022 -0.00022 0.00041 0.00012 0.00040 0.00017 0.00004 0.00009 0.00011 0.00032 0.00006 0.00007 0.00101 -0.00078 -0.00023 -0.00098 0.00058 0.00040 -0.00067 0.00072 -0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00030 -0.00025 0.00037 -0.00024 -0.00013 -0.00006 0.00009 0.00009 -0.00005 -0.00004 -0.00005 0.00033 -0.00084 0.00050 0.00035 -0.00019 -0.00016 0.00097 -0.00082 -0.00015 0.00034 0.00030 -0.00063 0.00045 0.00017 -0.00062 -0.00006 0.00022 -0.00017 0.00031 -0.00022 -0.00009 -0.00009 0.00000 0.00009 -0.00006 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45235 3.48624 2.39022 2.68994 2.65490 1.92988 2.67042 2.66045 1.93750 2.70712 2.68266 2.67080 2.87273 2.66530 2.06131 2.65893 2.06794 2.08210 2.09602 2.09602 2.68936 2.69034 2.65474 2.06640 2.64908 2.66392 2.06202 2.67250 2.06667 2.67057 2.06942 2.06791 2.23109 2.00300 2.04909 2.22405 1.98535 2.07378 2.04388 2.14086 2.09844 2.07235 2.11801 2.09283 2.09841 2.08207 2.10271 2.09733 2.08962 2.09624 1.93258 1.95760 1.95761 1.86322 1.86321 1.88453 2.06965 2.16855 2.04498 2.07957 2.09704 2.10657 2.17165 2.16404 1.94750 2.07681 2.08609 2.12028 2.07051 2.06514 2.14754 2.09885 2.06231 2.12202 2.07468 2.09412 2.11439 2.11691 2.07377 2.09251 2.08341 2.08961 2.11017 3.14157 -0.00001 -0.00002 3.14158 0.00004 -3.14159 -3.14154 0.00001 3.14159 0.00000 -0.00001 3.14158 -0.00001 -3.14157 3.14159 0.00004 -3.14158 0.00000 0.00000 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 3.14151 -1.06227 1.06211 -0.00010 2.07930 -2.07950 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000534 0.000134 0.006715 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525769e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 15 16 16 17 17 18 18 19 14 15 13 6 13 20 11 13 27 7 8 9 10 12 21 14 22 23 24 25 15 16 14 26 17 18 28 19 29 19 30 31 1.8271 1.8451 1.2651 1.4234 1.4046 1.0213 1.4133 1.4077 1.0253 1.4325 1.4195 1.4133 1.5202 1.4104 1.0909 1.4069 1.0942 1.1017 1.1091 1.1091 1.423 1.4238 1.4046 1.0934 1.4016 1.4096 1.0912 1.4142 1.0936 1.413 1.0951 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 13 11 11 13 4 4 7 6 6 9 6 6 12 7 7 14 7 7 7 23 23 24 5 5 15 8 8 14 3 3 4 1 1 9 2 2 11 11 11 18 15 15 19 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 27 27 7 8 8 9 10 10 12 21 21 14 22 22 23 24 25 24 25 25 15 16 16 14 26 26 4 5 5 9 12 12 11 17 17 18 28 28 19 29 29 19 30 30 18 31 31 127.7742 114.8084 117.4174 127.4853 113.7188 118.7959 117.1442 122.6211 120.2347 118.7365 121.3521 119.9114 120.2323 119.277 120.4907 120.1468 119.7404 120.1129 110.7318 112.157 112.1577 106.7572 106.7566 107.9787 118.5631 124.2969 117.1399 119.1303 120.1629 120.7068 124.3708 124.0372 111.5919 118.9734 119.5073 121.5193 118.6056 118.3141 123.0803 120.2584 118.1491 121.5926 118.8524 119.9968 121.1508 121.2949 118.818 119.8871 119.3741 119.7204 120.9055 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 20 20 6 6 20 20 13 13 27 27 11 11 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 21 21 7 7 22 22 5 5 16 16 5 5 15 15 8 8 26 26 2 2 11 11 11 11 28 28 15 15 29 29 16 16 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 13 13 13 13 11 11 11 11 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 9 10 9 10 12 21 12 21 14 22 14 22 23 24 25 23 24 25 14 26 14 26 1 12 1 12 2 17 2 17 18 28 18 28 1 9 1 9 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 179.999 -0.0006 -0.0012 179.9993 0.0006 -179.9969 -179.9992 0.0032 180.0003 -0.0001 -0.0009 179.9988 0.0015 -180.001 180.0027 0.0002 -179.9993 -0.0002 0.0002 179.9994 179.9993 -0.0008 -0.0003 179.9996 0.0 180.0001 -179.9992 0.001 179.9943 -60.8626 60.8515 -0.0065 119.1366 -119.1493 0.0001 -180.0001 180.0002 0.0 180.0001 -0.0002 -0.0001 179.9997 0.0001 179.9996 -179.9996 -0.0001 -179.9997 0.0001 0.0 179.9998 -180.0001 0.0001 0.0001 -179.9997 179.9996 -0.0002 0.0001 -179.9997 0.0001 -180.0001 -179.9996 0.0002 0.0 180.0001 179.9998 -0.0001 -0.0001 179.9998 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.908721 0.000000 6.759611 5.276365 0.000000 5.938923 4.978386 2.328216 0.000000 8.196821 2.997699 2.328309 2.360855 0.000000 4.505778 6.409969 2.923815 1.433537 3.733476 0.000000 3.998372 7.138556 4.332868 2.450416 4.794292 1.423944 0.000000 3.989214 7.295511 2.774666 2.479302 4.386217 1.405233 2.452794 0.000000 2.693994 8.528638 5.271232 3.726989 6.087510 2.429630 1.398892 2.804811 0.000000 5.182974 6.721506 5.152476 2.893594 4.929478 2.554573 1.494899 3.835814 2.495030 0.000000 9.386178 2.734748 2.908288 3.723140 1.426312 5.021755 6.173078 5.452816 7.425057 6.355698 0.000000 2.696363 8.660444 4.101314 3.752114 5.776298 2.430285 2.827983 1.395449 2.438095 4.322606 6.843439 0.000000 6.869393 4.406983 1.216214 1.417432 1.424052 2.527535 3.787641 2.982866 4.953800 4.304272 2.522458 4.377771 0.000000 1.725349 9.185426 5.163023 4.213661 6.480391 2.780435 2.419284 2.402244 1.396444 3.780994 7.694981 1.393739 5.173077 0.000000 10.634488 1.727067 4.311409 4.794758 2.447343 6.180741 7.196882 6.763729 8.518614 7.138001 1.414039 8.159158 3.785070 8.922427 0.000000 9.534102 4.025395 2.775382 4.391907 2.488465 5.470791 6.779819 5.546382 7.895573 7.226369 1.408166 6.874131 2.995292 7.920507 2.421817 0.000000 11.836146 2.679722 5.274474 6.098060 3.737703 7.445586 8.528289 7.897985 9.823419 8.524552 2.450210 9.285302 4.969341 10.142278 1.395365 2.807565 0.000000 10.855308 4.504539 4.106669 5.779095 3.752823 6.861726 8.173946 6.879258 9.283828 8.592679 2.429194 8.175328 4.388411 9.269318 2.777932 1.394253 2.417265 0.000000 11.937152 3.984066 5.191919 6.513137 4.247011 7.739976 8.960364 7.948473 10.166491 9.174741 2.821438 9.293033 5.212901 10.298058 2.412232 2.430631 1.396079 1.399486 0.000000 6.431478 4.568437 3.217879 1.020835 2.496261 2.090530 2.570144 3.363921 3.962600 2.435032 3.921859 4.519723 2.113935 4.733688 4.744576 4.855663 6.118415 6.197122 6.739855 0.000000 4.851090 7.072296 2.038695 2.730101 4.078311 2.179102 3.452196 1.098252 3.903027 4.730296 4.916183 2.154816 2.667312 3.395302 6.297357 4.770753 7.310136 6.039798 7.200530 3.735550 0.000000 2.831830 9.213644 6.318562 4.611192 6.958282 3.425660 2.164029 3.895586 1.090943 2.699326 8.334233 3.419533 5.915391 2.158621 9.354677 8.889961 10.691363 10.282879 11.112111 4.669762 4.993737 0.000000 5.105093 7.675438 6.206494 3.982152 6.021381 3.472840 2.163903 4.616697 2.596249 1.100923 7.446829 4.830389 5.396971 3.990818 8.190467 8.327120 9.581952 9.693472 10.263138 3.525122 5.599530 2.329567 0.000000 5.862824 6.237269 5.160807 2.902830 4.665515 2.895822 2.159615 4.214992 3.226956 1.099439 6.063082 4.846503 4.220627 4.432015 6.747299 7.014655 8.130582 8.347391 8.845965 2.285127 4.999668 3.455932 1.757596 0.000000 5.863313 6.236371 5.159946 2.901924 4.664423 2.895398 2.159655 4.214698 3.227405 1.099432 6.061965 4.846532 4.219661 4.432351 6.746234 7.013536 8.129527 8.346281 8.844881 2.284005 4.999188 3.456627 1.757570 1.787979 0.000000 2.853395 9.415360 4.516778 4.637128 6.458707 3.419715 3.918623 2.161062 3.426029 5.413165 7.386808 1.090659 5.035243 2.165695 8.755097 7.219767 9.788737 8.440394 9.649429 5.483428 2.478737 4.317170 5.897708 5.918547 5.918548 0.000000 8.430070 2.482973 3.219458 2.495594 1.023209 3.927958 4.733035 4.848157 6.103751 4.553938 2.093116 6.195333 2.119086 6.705665 2.587453 3.376875 3.979767 4.521919 4.769573 2.196292 4.744069 6.860502 5.603018 4.197970 4.196901 6.991944 0.000000 8.727347 4.910412 2.045764 4.089001 2.743361 4.939847 6.324237 4.776545 7.314108 6.982494 2.177400 6.037496 2.684232 7.178018 3.424340 1.097758 3.905221 2.159619 3.420501 4.755363 3.891211 8.354020 8.069733 6.864618 6.863537 6.280817 3.751402 0.000000 12.781383 2.807274 6.313821 6.951731 4.604820 8.338263 9.342676 8.880232 10.673285 9.205880 3.435042 10.273485 5.917230 11.073522 2.158137 3.898923 1.091384 3.411090 2.164938 6.855059 8.341064 11.495158 10.230477 8.764113 8.763118 10.816587 4.664569 4.996599 0.000000 11.130596 5.595838 4.516352 6.457098 4.634470 7.401025 8.770015 7.221107 9.784503 9.328732 3.413560 8.434233 5.040436 9.622532 3.869272 2.149925 3.405942 1.091341 2.160705 6.989721 6.279654 10.820878 10.426979 9.130756 9.129667 8.562101 5.483225 2.470869 4.313538 0.000000 12.949098 4.837078 6.190308 7.594944 5.335284 8.804714 10.039906 8.960908 11.233443 10.262634 3.909727 10.286691 6.280448 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-113.1078 -130.0393 11.1023 0.0000 -0.0035 -4.6364 10.7839 -6.1475 11.1023 0.0000 -0.0035 -227.9021 -41.2976 -0.0181 -1.7829 -0.7750 -0.0084 -12.2364 -9.3837 0.0016 0.0023 -11384.4270 -1598.3710 -144.6664 606.7598 0.1120 361.9980 0.1626 0.0839 0.2063 -2059.1216 -2056.5090 -318.9537 0.0052 0.0010 89.3424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.828539 0.000000 6.996864 5.346356 0.000000 6.058262 4.834761 2.362100 0.000000 8.318477 3.006080 2.361225 2.325847 0.000000 4.635981 6.239291 2.991745 1.423353 3.705831 0.000000 4.118994 6.839868 4.402418 2.436921 4.729473 1.432530 0.000000 4.112300 7.247320 2.886705 2.493877 4.426715 1.419532 2.472883 0.000000 2.794275 8.252709 5.372538 3.728886 6.053196 2.448756 1.413316 2.826854 0.000000 5.326148 6.264371 5.190905 2.873014 4.798942 2.574702 1.520158 3.873900 2.539891 0.000000 9.569044 2.818397 2.976745 3.694190 1.413331 5.021138 6.121247 5.551101 7.417936 6.204297 0.000000 2.799894 8.592355 4.237158 3.773077 5.825095 2.453637 2.851071 1.410372 2.453231 4.371148 6.961171 0.000000 7.039250 4.375714 1.265057 1.404590 1.407660 2.539304 3.783635 3.050174 4.979975 4.259405 2.529911 4.458204 0.000000 1.827125 9.015055 5.293924 4.231404 6.495995 2.808879 2.444151 2.427098 1.406861 3.834674 7.762994 1.404612 5.236138 0.000000 10.756647 1.845053 4.384140 4.736020 2.438391 6.137015 7.075727 6.832403 8.438934 6.890375 1.423030 8.239272 3.782394 8.933419 0.000000 9.881997 4.131729 2.904632 4.445364 2.508473 5.584093 6.855762 5.771062 8.032836 7.196795 1.423785 7.139545 3.072821 8.141562 2.429123 0.000000 12.035547 2.796768 5.394171 6.070586 3.746621 7.448194 8.445071 8.034321 9.792459 8.291789 2.483313 9.444454 5.003842 10.221418 1.401617 2.839043 0.000000 11.257464 4.628661 4.261754 5.839420 3.778435 6.993687 8.258849 7.145459 9.442432 8.547518 2.456978 8.495424 4.478524 9.533084 2.783645 1.409596 2.440679 0.000000 12.266725 4.117405 5.343347 6.540206 4.272593 7.822390 8.974324 8.171631 10.247727 9.041576 2.861119 9.559444 5.286830 10.493490 2.424337 2.460260 1.414179 1.413032 0.000000 6.523296 4.323759 3.241711 1.021305 2.426462 2.070961 2.529453 3.369719 3.937275 2.372730 3.834310 4.524423 2.082556 4.728107 4.610962 4.847441 6.002695 6.181451 6.681004 0.000000 4.977061 7.112996 2.152952 2.731522 4.145166 2.172469 3.456106 1.090869 3.917664 4.744960 5.061590 2.177254 2.743075 3.421362 6.428402 5.042193 7.519766 6.364136 7.491945 3.733705 0.000000 2.914742 8.867441 6.415102 4.608718 6.902620 3.444216 2.174657 3.921015 1.094228 2.738948 8.295903 3.439964 5.930130 2.172848 9.229149 9.000896 10.607040 10.408293 11.148214 4.635878 5.011852 0.000000 5.221275 7.178255 6.247981 3.959413 5.889692 3.482974 2.170355 4.643180 2.622165 1.101732 7.290197 4.863640 5.353526 4.026770 7.925791 8.298062 9.326788 9.645922 10.116658 3.466411 5.606804 2.355701 0.000000 6.017027 5.745228 5.180967 2.884388 4.514220 2.920732 2.193773 4.257189 3.281425 1.109075 5.876425 4.902044 4.160489 4.494897 6.460565 6.940412 7.849820 8.248747 8.659066 2.228433 5.015150 3.507218 1.774388 0.000000 6.017135 5.745107 5.180852 2.884249 4.514075 2.920672 2.193783 4.257159 3.281508 1.109075 5.876289 4.902070 4.160348 4.494969 6.460435 6.940282 7.849697 8.248623 8.658944 2.228238 5.015092 3.507339 1.774381 1.794279 0.000000 2.935752 9.411976 4.665599 4.664818 6.537268 3.445279 3.944486 2.175881 3.443654 5.464531 7.553691 1.093427 5.134771 2.176478 8.894666 7.542619 10.023302 8.837652 9.998127 5.496171 2.513285 4.341063 5.934703 5.976518 5.976545 0.000000 8.491295 2.394277 3.255840 2.452521 1.025328 3.869868 4.620855 4.855285 6.014950 4.366326 2.052954 6.198638 2.103156 6.667994 2.525394 3.373370 3.926112 4.509681 4.742487 2.108537 4.780788 6.744259 5.411345 3.991689 3.991548 7.023895 0.000000 9.141724 4.982210 2.173473 4.164794 2.742652 5.096784 6.460678 5.045028 7.518954 7.023838 2.164170 6.357313 2.765143 7.462825 3.414985 1.091156 3.930110 2.188404 3.455238 4.776205 4.201602 8.540467 8.118665 6.860412 6.860287 6.655470 3.742885 0.000000 12.922975 2.903551 6.423899 6.895017 4.604714 8.301128 9.203005 8.982978 10.580701 8.902778 3.464573 10.392164 5.934314 11.099513 2.166350 3.932443 1.093577 3.441200 2.189934 6.703562 8.526079 11.338722 9.894218 8.413289 8.413172 11.016002 4.595128 5.023412 0.000000 11.624792 5.723710 4.682464 6.546631 4.664808 7.581703 8.915104 7.544059 10.016400 9.341810 3.441113 8.829998 5.148196 9.966674 3.878679 2.161994 3.434417 1.095057 2.176667 7.003815 6.657485 11.024606 10.443541 9.085435 9.085313 9.044766 5.480710 2.509253 4.351714 0.000000 13.316824 4.971996 6.357292 7.631745 5.366643 8.903979 10.066773 9.212124 11.334287 10.130153 3.955374 10.589418 6.365762 11.554771 3.417058 3.453037 2.175241 2.186870 1.094256 7.772471 8.493128 12.240256 11.202178 9.735182 9.735063 10.986803 5.814381 4.364220 2.522416 2.520748 0.000000 0.8313444 0.1084587 0.0960011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8771 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.02358766805 -1643.92262472829 0.100962939763 -1644.30629456879 -0.383669840496 -1644.29082322087 0.015471347916 -1644.39270050858 -0.101877287708 -1644.43666796612 -0.043967457539 -1644.43799375063 -0.001325784509 -1644.43828145222 -0.000287701597 -1644.43830729068 -0.000025838457 -1644.43839334917 -0.000086058495 -1644.43839239724 0.000000951931 -1644.43839386125 -0.000001464004 -1644.43839388681 -0.000000025564 -1644.43839395816 -0.000000071347 -1644.43839396014 -0.000000001984 -1644.43839396029 -0.000000000143 -1644.43839396032 -0.000000000036 -1644.43839396 17 1.639150483088e+03 -6.883859963012e+03 2.094766433318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72279543e-01 1.27183893e+00 -1.77147858e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045692363 -0.013891287 0.000000069 0.008457240 0.048549337 -0.000018652 0.003066851 -0.063705357 0.000012210 0.000433342 -0.004522915 -0.000001914 0.003783395 -0.006214356 0.000004408 -0.012833220 0.008112490 0.000001565 -0.000866672 -0.001448021 0.000004715 -0.009269294 -0.015645084 0.000001853 0.001278578 0.001295794 -0.000000216 -0.000253043 0.010130525 -0.000005464 0.016187167 0.008943270 -0.000007691 -0.000053450 -0.003880424 0.000003078 -0.004903098 0.070967077 -0.000011249 -0.021100178 0.006147045 0.000002151 -0.004924403 -0.033599010 0.000011714 0.009507530 -0.014283080 0.000006276 -0.006629813 0.003830218 -0.000003716 -0.003882335 -0.008355021 -0.000001189 -0.009986639 -0.006525666 0.000003175 -0.001281598 -0.000396282 -0.000000408 0.003854380 0.005987874 -0.000003275 0.001312330 0.001784769 -0.000000613 0.001749844 -0.001281905 -0.000000665 -0.004778122 0.002658299 -0.003853561 -0.004782010 0.002657336 0.003853830 0.000842857 -0.001830715 -0.000001940 -0.001786045 -0.000119698 -0.000000408 -0.003607492 0.006129825 -0.000000079 -0.000959337 0.001976998 0.000001005 0.000069009 -0.002510114 0.000003240 -0.004338136 -0.000961919 0.000001753 0.070967077 0.013676332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1644.45553808327 -1644.45556054177 -0.000022458501 -1644.45555901717 0.000001524605 -1644.45556100669 -0.000001989519 -1644.45556104269 -0.000000036004 -1644.45556106104 -0.000000018353 -1644.45556106219 -0.000000001148 -1644.45556106227 -0.000000000082 -1644.45556106229 -0.000000000014 -1644.45556106 9 1.638277283541e+03 -6.848775361662e+03 2.077622671278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726076 -100.698937 -18.753142 -14.059573 -14.058843 -10.054104 -9.980546 -9.979256 -9.966908 -9.963100 -9.936221 -9.930086 -9.921719 -9.920371 -9.919883 -9.919755 -9.918599 -9.915997 -9.911256 -9.205024 -9.177949 -7.030323 -7.017488 -7.016796 -7.003670 -6.989962 -6.989715 -0.984591 -0.894363 -0.876873 -0.814883 -0.805255 -0.772976 -0.761788 -0.716653 -0.703434 -0.682432 -0.668964 -0.645291 -0.610186 -0.582371 -0.564245 -0.546842 -0.538313 -0.518767 -0.506978 -0.485593 -0.450091 -0.433350 -0.426433 -0.421815 -0.420670 -0.406599 -0.399756 -0.398757 -0.394672 -0.385510 -0.373786 -0.369394 -0.369298 -0.346036 -0.343874 -0.334549 -0.327627 -0.322612 -0.314865 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97456 1.01039 1.08690 0.92857 1.78285 1.80219 1.80255 0.22888 0.22738 0.22795 0.66969 0.91589 0.91402 0.59049 0.95307 0.98577 0.74383 1.22402 0.97472 1.01006 1.08544 0.93751 1.80157 1.78310 1.80284 0.22734 0.22893 0.22789 0.90819 0.67174 0.91823 0.94490 0.60478 0.98768 1.13249 0.85921 0.97012 0.86246 1.30869 1.01464 1.06703 0.44243 0.21835 0.40797 1.15908 0.83119 0.81658 0.75466 0.96352 0.98051 1.18876 0.14888 0.16576 0.49863 1.15907 0.83119 0.81675 0.74715 0.95550 0.99057 1.19001 0.14674 0.16609 0.49316 1.17437 0.81401 0.76109 0.35194 0.80489 0.94814 0.82255 -0.07288 -0.12222 0.20109 1.17435 0.81398 0.75053 0.39587 0.91010 0.88400 0.79595 -0.11582 -0.12785 0.22676 1.17434 0.81406 0.75266 0.54595 0.93969 0.92297 0.76594 0.04718 0.11028 0.23849 1.17436 0.81402 0.75102 0.53656 0.92354 0.91764 0.78278 0.11119 0.11621 0.23940 1.17418 0.81430 0.72018 0.74841 0.93573 0.87794 0.92056 0.29383 0.15616 0.20479 1.17436 0.81407 0.76553 0.27027 0.82149 0.93563 0.82274 -0.13641 -0.25288 0.19146 1.17437 0.81407 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-0.000428649 0.000327741 0.000002000 0.000038221 0.000264733 0.000001339 -0.000275720 0.000034937 0.000001104 0.000105026 -0.000003830 -0.000000256 -0.000069668 0.000081389 0.000000069 -0.000002708 -0.000156994 0.000000259 -0.000197263 0.000008549 0.000000457 0.000014049 -0.000077064 0.000000208 0.000135407 -0.000126023 0.000000260 -0.000193238 -0.000001071 0.000000106 0.000072806 -0.000632822 -0.000005162 0.000472069 -0.000078641 0.000000078 0.000107751 0.000213981 -0.000000221 0.000311788 0.000162943 -0.000000055 -0.000088512 -0.000086647 -0.000000076 0.000047991 -0.000132329 -0.000000134 -0.000162601 0.000097322 0.000000041 0.000064027 -0.000037562 0.000000039 0.000097145 0.000031167 -0.000000266 0.000035556 0.000040289 -0.000000124 0.000055346 0.000019879 -0.000000423 -0.000041329 0.000023023 -0.000049474 -0.000041018 0.000022663 0.000049752 0.000011745 -0.000056029 -0.000000119 0.000025650 -0.000021111 0.000000443 0.000021926 -0.000034648 -0.000000002 -0.000020568 0.000046540 0.000000077 -0.000002948 -0.000019296 0.000000017 -0.000025267 -0.000007196 0.000000026 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000295185 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.06859999999983 0 1 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16933.inp" -scrdir="/scratch/" chk=000295185-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000617 0.000139 0.013690 0.004186 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.567702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.4198472078 230 528 230 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.828539 0.000000 6.996864 5.346356 0.000000 6.058262 4.834761 2.362100 0.000000 8.318477 3.006080 2.361225 2.325847 0.000000 4.635982 6.239290 2.991745 1.423353 3.705831 0.000000 4.118994 6.839868 4.402418 2.436921 4.729474 1.432530 0.000000 4.112300 7.247320 2.886705 2.493877 4.426715 1.419532 2.472883 0.000000 2.794274 8.252710 5.372538 3.728887 6.053196 2.448757 1.413316 2.826854 0.000000 5.326149 6.264370 5.190905 2.873014 4.798942 2.574702 1.520158 3.873900 2.539892 0.000000 9.569044 2.818397 2.976744 3.694189 1.413331 5.021138 6.121247 5.551100 7.417936 6.204297 0.000000 2.799894 8.592356 4.237158 3.773078 5.825095 2.453637 2.851071 1.410372 2.453231 4.371148 6.961171 0.000000 7.039251 4.375714 1.265057 1.404590 1.407660 2.539304 3.783635 3.050174 4.979976 4.259406 2.529910 4.458204 0.000000 1.827125 9.015055 5.293924 4.231404 6.495995 2.808879 2.444151 2.427097 1.406860 3.834674 7.762993 1.404613 5.236138 0.000000 10.756647 1.845053 4.384140 4.736019 2.438391 6.137015 7.075727 6.832402 8.438934 6.890375 1.423030 8.239272 3.782394 8.933419 0.000000 9.881997 4.131729 2.904631 4.445364 2.508472 5.584092 6.855762 5.771062 8.032836 7.196794 1.423785 7.139544 3.072821 8.141561 2.429123 0.000000 12.035547 2.796768 5.394171 6.070586 3.746621 7.448194 8.445071 8.034321 9.792459 8.291789 2.483313 9.444455 5.003842 10.221418 1.401617 2.839043 0.000000 11.257464 4.628661 4.261754 5.839419 3.778434 6.993687 8.258849 7.145459 9.442432 8.547518 2.456978 8.495423 4.478524 9.533083 2.783645 1.409596 2.440679 0.000000 12.266725 4.117405 5.343346 6.540205 4.272592 7.822389 8.974324 8.171630 10.247727 9.041575 2.861119 9.559444 5.286829 10.493489 2.424337 2.460260 1.414178 1.413032 0.000000 6.523296 4.323758 3.241712 1.021305 2.426462 2.070960 2.529454 3.369719 3.937276 2.372729 3.834310 4.524424 2.082556 4.728107 4.610962 4.847441 6.002696 6.181452 6.681004 0.000000 4.977060 7.112997 2.152952 2.731523 4.145166 2.172470 3.456106 1.090869 3.917664 4.744960 5.061590 2.177254 2.743076 3.421362 6.428402 5.042193 7.519767 6.364136 7.491945 3.733706 0.000000 2.914742 8.867442 6.415102 4.608719 6.902621 3.444216 2.174657 3.921015 1.094228 2.738949 8.295903 3.439965 5.930131 2.172847 9.229150 9.000896 10.607040 10.408293 11.148214 4.635879 5.011852 0.000000 5.221275 7.178255 6.247981 3.959413 5.889692 3.482973 2.170354 4.643179 2.622165 1.101732 7.290196 4.863640 5.353526 4.026770 7.925790 8.298061 9.326788 9.645921 10.116656 3.466410 5.606804 2.355701 0.000000 6.017028 5.745228 5.180967 2.884388 4.514221 2.920732 2.193773 4.257189 3.281426 1.109075 5.876425 4.902045 4.160489 4.494897 6.460565 6.940411 7.849820 8.248747 8.659066 2.228433 5.015151 3.507219 1.774388 0.000000 6.017135 5.745107 5.180852 2.884248 4.514075 2.920671 2.193782 4.257158 3.281508 1.109075 5.876289 4.902070 4.160348 4.494969 6.460435 6.940282 7.849697 8.248623 8.658943 2.228238 5.015092 3.507339 1.774381 1.794279 0.000000 2.935752 9.411976 4.665598 4.664818 6.537267 3.445279 3.944485 2.175881 3.443653 5.464531 7.553690 1.093426 5.134771 2.176478 8.894665 7.542619 10.023302 8.837652 9.998126 5.496171 2.513285 4.341062 5.934703 5.976518 5.976544 0.000000 8.491295 2.394277 3.255840 2.452521 1.025328 3.869868 4.620855 4.855285 6.014951 4.366326 2.052954 6.198638 2.103156 6.667994 2.525394 3.373369 3.926112 4.509681 4.742486 2.108537 4.780788 6.744259 5.411345 3.991690 3.991548 7.023895 0.000000 9.141723 4.982210 2.173473 4.164794 2.742652 5.096784 6.460679 5.045028 7.518955 7.023838 2.164170 6.357313 2.765143 7.462825 3.414985 1.091156 3.930110 2.188404 3.455237 4.776205 4.201603 8.540467 8.118665 6.860413 6.860287 6.655470 3.742885 0.000000 12.922974 2.903551 6.423899 6.895017 4.604713 8.301127 9.203005 8.982977 10.580701 8.902777 3.464573 10.392163 5.934314 11.099512 2.166349 3.932443 1.093577 3.441200 2.189934 6.703561 8.526079 11.338722 9.894217 8.413288 8.413172 11.016001 4.595127 5.023412 0.000000 11.624792 5.723710 4.682463 6.546631 4.664808 7.581703 8.915104 7.544059 10.016400 9.341810 3.441114 8.829997 5.148196 9.966673 3.878679 2.161994 3.434417 1.095057 2.176667 7.003815 6.657485 11.024606 10.443540 9.085435 9.085313 9.044765 5.480710 2.509253 4.351713 0.000000 13.316823 4.971996 6.357292 7.631745 5.366643 8.903979 10.066773 9.212124 11.334287 10.130153 3.955375 10.589418 6.365762 11.554771 3.417058 3.453038 2.175241 2.186871 1.094256 7.772471 8.493128 12.240257 11.202177 9.735182 9.735063 10.986802 5.814381 4.364220 2.522416 2.520748 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:10,19,18,17,16,12,8,9,7,14,15,6,11,13,1,2,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClO1NNC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s5;s8;s3s4s5;s1s9s12;s2s11;s11;s15;s16;s17s18;s4;s8;s9;s10;s10;s10;s12;s5;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8313444 0.1084587 0.0960011 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53734 LenC2= 8771 LenP2D= 27657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1644.06328154431 -1643.38424397023 0.679037574087 -1644.08448407326 -0.700240103032 -1644.41580518459 -0.331321111329 -1644.43859212543 -0.022786940841 -1644.45323458429 -0.014642458863 -1644.45518875432 -0.001954170034 -1644.45532531059 -0.000136556268 -1644.45534819152 -0.000022880922 -1644.45535092954 -0.000002738030 -1644.45543166226 -0.000080732713 -1644.45543096703 0.000000695223 -1644.45543184678 -0.000000879747 -1644.45543200627 -0.000000159484 -1644.45543206266 -0.000000056390 -1644.45543206586 -0.000000003199 -1644.45543206600 -0.000000000141 -1644.45543206597 0.000000000031 -1644.45543207 18 1.638277854163e+03 -6.848776562526e+03 2.077623429089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035430. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 6.88D+02 1.91D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.26D+02 3.23D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 7.43D-01 1.26D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 8.87D-04 4.33D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.71D-07 3.87D-05. 19 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.35D-11 3.15D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.42D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.184 7.858 201.903 0.000 0.000 74.853 543.195 8.404 428.843 0.000 0.000 111.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.400S 2018-04-16T17:17:33.000+02:00 -100.72607 -100.69894 -18.75313 -14.05957 -14.05885 -10.05410 -9.98054 -9.97925 -9.96689 -9.96309 -9.93621 -9.93008 -9.92171 -9.92036 -9.91988 -9.91974 -9.91859 -9.91598 -9.91124 -9.20501 -9.17795 -7.03031 -7.01748 -7.01679 -7.00367 -6.98997 -6.98972 -0.98459 -0.89436 -0.87687 -0.81488 -0.80525 -0.77297 -0.76178 -0.71665 -0.70343 -0.68243 -0.66896 -0.64529 -0.61018 -0.58237 -0.56424 -0.54684 -0.53831 -0.51877 -0.50697 -0.48558 -0.45008 -0.43334 -0.42643 -0.42181 -0.42066 -0.40660 -0.39975 -0.39875 -0.39467 -0.38551 -0.37378 -0.36939 -0.36929 -0.34602 -0.34387 -0.33455 -0.32762 -0.32261 -0.31486 -0.30311 -0.29545 -0.28650 -0.26574 -0.26125 -0.23606 -0.23526 -0.23156 -0.21480 -0.19508 -0.06440 -0.05313 -0.04845 -0.04002 -0.03636 -0.01210 0.00450 0.01390 0.07541 0.08945 0.09097 0.09328 0.10531 0.10790 0.11979 0.12647 0.13176 0.13410 0.14065 0.14899 0.15710 0.16287 0.16402 0.17063 0.19177 0.19836 0.21045 0.22347 0.23494 0.23659 0.24074 0.24480 0.25343 0.26707 0.27022 0.28165 0.28736 0.28968 0.29510 0.30525 0.31563 0.32479 0.32990 0.33759 0.34184 0.34346 0.35245 0.35651 0.36117 0.36466 0.36725 0.37158 0.37373 0.38135 0.38171 0.39037 0.39628 0.39917 0.40748 0.41086 0.41783 0.42039 0.43909 0.44669 0.45376 0.48428 0.48832 0.49359 0.50601 0.50619 0.51835 0.53194 0.54316 0.55414 0.57337 0.59295 0.60120 0.60524 0.60854 0.61424 0.62572 0.64246 0.66030 0.67286 0.68849 0.69435 0.71615 0.72366 0.73825 0.76080 0.77109 0.78181 0.78788 0.81732 0.83093 0.85997 0.87570 0.88792 0.91089 0.92181 0.92972 0.95463 0.97554 0.98262 1.00336 1.01377 1.02351 1.02899 1.04643 1.06578 1.08424 1.10222 1.12580 1.14147 1.15172 1.18883 1.19821 1.23302 1.25838 1.28363 1.34059 1.36674 1.37351 1.42964 1.47915 1.50612 1.72929 5.85553 5.87941 5.89201 5.91148 5.91280 5.91408 8.81270 8.83104 22.24984 22.30036 22.39539 22.52007 22.52404 22.56204 22.57549 22.61254 22.63014 22.64715 22.65595 22.69669 22.75778 22.77609 31.45683 31.51470 41.54223 217.71496 217.73532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.069048 -0.082788 -0.283497 -0.507770 -0.496270 0.317349 0.292271 -0.311617 -0.366895 -0.846121 0.593888 -0.233178 0.269296 -0.111248 -0.358426 -0.310417 -0.222195 -0.221449 -0.244402 0.320788 0.311215 0.256832 0.253036 0.231040 0.231024 0.255165 0.294735 0.313436 0.255556 0.233088 0.236604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C -0.069048 -0.082788 -0.283497 -0.186982 -0.201535 0.317349 0.292271 -0.000402 -0.110063 -0.131022 0.593888 0.021986 0.269296 -0.111248 -0.358426 0.003019 0.033361 0.011638 -0.007798 0.00000 -1.15036247e+00 1.16019055e+00 8.86129886e-06 3.39183617e+02 7.85780326e+00 2.01902534e+02 -7.56827224e-05 -1.29344889e-04 7.48531818e+01 -8.1145 -3.1878 -0.0026 -0.0021 -0.0011 0.8545 14.5858 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